tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate

C16H24N2O4 — CID 165073199

IUPACtert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
SMILESCOc1ccc(CN[C@@H](CC(N)=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)13(9-14(17)19)18-10-11-5-7-12(21-4)8-6-11/h5-8,13,18H,9-10H2,1-4H3,(H2,17,19)/t13-/m0/s1
InChIKeyTWHWHRXYTZZIMY-ZDUSSCGKSA-N
MW308.38 g/mol
LogP1.37
Rot. Bonds7

About tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate

tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate (PubChem CID 165073199) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
PubChem CID165073199
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nametert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
SMILESCOc1ccc(CN[C@@H](CC(N)=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)13(9-14(17)19)18-10-11-5-7-12(21-4)8-6-11/h5-8,13,18H,9-10H2,1-4H3,(H2,17,19)/t13-/m0/s1
InChIKeyTWHWHRXYTZZIMY-ZDUSSCGKSA-N
XLogP1.37
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
tert-butyl (2R)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133637
tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133636
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate
CID 132553326
(2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 981622
2-[(4-methoxyphenyl)methylamino]-2-methylpropanamide
CID 61212921
methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105717
methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
3-amino-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 150105030

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate (CID 165073199) is tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate is COc1ccc(CN[C@@H](CC(N)=O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate?
The InChIKey is TWHWHRXYTZZIMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)13(9-14(17)19)18-10-11-5-7-12(21-4)8-6-11/h5-8,13,18H,9-10H2,1-4H3,(H2,17,19)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate?
tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate has a molecular weight of 308.38 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 165073199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).